New insights into NO adsorption on alkali metal and transition metal doped graphene nanoribbon surface: A DFT approach

Deji, R.; Verma, Akarsh; Choudhary, B.C.; Sharma, Ramesh K.

doi:10.1016/j.jmgm.2021.108109

Cited by 47 publications

(2 citation statements)

References 34 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The direct band gap of 7.58 eV can be observed in g-C 3 N 4 , which reduces to 3.56 eV in lithium metal-doped g-C 3 N 4 due to doping. The literature reveals that E gap can effectively be reduced with the suitable dopant, which ultimately increases the conductivity. , The E gap values of analytes@g-C 3 N 4 are 7.49 (AA@g-C 3 N 4 ), 6.22 (TAA@g-C 3 N 4 ), 7.50 (BA@g-C 3 N 4 ), and 7.27 eV (TBA@g-C 3 N 4 ). These gaps are higher than the reported gaps obtained by Tulu et al during their explosive adsorption on the g-C 3 N 4 , which justifies the electronic stability of the complexes.…”

Section: Resultsmentioning

confidence: 99%

Exploring the Sensing Potential of g-C₃N₄ versus Li/g-C₃N₄ Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study

Asif,

Kosar,

Sajid

et al. 2024

ACS Omega

View full text Add to dashboard Cite

Ab initio calculations were performed to determine the sensing behavior of g-C 3 N 4 and Li metal-doped g-C 3 N 4 (Li/g-C 3 N 4 ) quantum dots toward toxic compounds acetamide (AA), benzamide (BA), and their thio-analogues, namely, thioacetamide (TAA) and thiobenzamide (TAA). For optimization and interaction energies, the ωB97XD/6-31G(d,p) level of theory was used. Interaction energies (E int ) illustrate the high thermodynamic stabilities of the designed complexes due to the presence of the noncovalent interactions. The presence of electrostatic forces in some complexes is also observed. The observed trend of E int in g-C 3 N 4 complexes was BA > TAA > AA > TBA, while in Li/g-C 3 N 4 , the trend was BA > AA > TBA > TAA. The electronic properties were studied by frontier molecular orbital (FMO) and natural bond orbital analyses. According to FMO, lithium metal doping greatly enhanced the conductivity of the complexes by generating new HOMOs near the Fermi level. A significant amount of charge transfer was also observed in complexes, reflecting the increase in charge conductivity. NCI and QTAIM analyses evidenced the presence of significant noncovalent dispersion and electrostatic forces in Li/g-C 3 N 4 and respective complexes. Charge decomposition analysis gave an idea of the transfer of charge density between quantum dots and analytes. Finally, TD-DFT explained the optical behavior of the reported complexes. The findings of this study suggested that both bare g-C 3 N 4 and Li/g-C 3 N 4 can effectively be used as atmospheric sensors having excellent adsorbing properties toward toxic analytes.

show abstract

Section: Resultsmentioning

confidence: 99%

Exploring the Sensing Potential of g-C₃N₄ versus Li/g-C₃N₄ Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study

Asif,

Kosar,

Sajid

et al. 2024

ACS Omega

View full text Add to dashboard Cite

show abstract

“…Recently, the detection performance of NO gas molecule on the graphene surface has been investigated for the identification of structural and electronic parameters. Then, the effect of an alkali metal (lithium) and a transition metal (TM) (iron) on the armchair-oriented graphene nanoribbon surface for the sensing NO gas has been done through the DFT method (Deji et al , 2022).…”

Section: Introductionmentioning

confidence: 99%

Graphene-based resistant sensor decorated with Mn, Co, Cu for nitric oxide detection: Langmuir adsorption & DFT method

Моллаамин

Monajjemi

2023

View full text Add to dashboard Cite

Purpose The purpose of this paper is to investigate the ability of transition metals (TMs) of iron-, nickel- and zinc-doped graphene nanosheet for adsorption of toxic gas of nitric oxide (NO). The results of this paper have provided a favorable understanding of the interaction between TM-doped graphene nanosheet and NO molecule. Design/methodology/approach A high performance of TM-doped graphene nanosheet as a gas sensor is demonstrated by modeling the material’s transport characteristics by means of the Langmuir adsorption and three-layered ONIOM/ density functional theory method. The Langmuir adsorption model has been done with a three-layered ONIOM using CAM-B3LYP functional and LANL2DZ and 6–311G (d, p) basis sets by Gaussian 16 revision C.01 program towards the formation of of NO→TM(Mn, Co, Cu)-doped on the Gr nanosheet. Findings The changes of charge density for Langmuir adsorption of NO on Mn-, Co- and Cu-doped graphene nanosheet orderly have been achieved as: ΔQCo-doped = +0.309 >> ΔQMn-doped = −0.074 > ΔQCu-doped = −0.051. Therefore, the number of changes of charge density have concluded a more remarkable charge transfer for Mn-doped graphene nanosheet. However, based on nuclear magnetic resonance spectroscopy, the sharp peaks around Cu doped on the surface of graphene nanosheet and C19 close to junction of N2 and Co17 have been observed. In addition, Cu-doped graphene sheet has a large effect on bond orbitals of C8–Cu 17, C15–Cu 17 and C16–Cu17 in the adsorption of NO on the Cu-doped/Gr which has shown the maximum occupancy. The amounts of ΔGads,NO→Mn−Co through IR computations based on polarizability have exhibited that ΔGads,NO→Mn−Co has indicated the most energy gap because of charge density transfer from the nitrogen atom in NO to Mn-doped graphene nanosheet, though ΔG(NO→Cu−C)0> ΔG(NO→Co−C)0>ΔG(NO→Mn−C)0. Originality/value This research aims to explore the adsorption of hazardous pollutant gas of “NO” by using carbon nanostructure doped by “TM” of iron, nickel and zinc to evaluate the effectiveness of adsorption parameters of various TM-doped graphene nanosheets.

show abstract

Atomistic Simulations to Study Thermal Effects and Strain Rate on Mechanical and Fracture Properties of Graphene like BC3

Verma

Sharma

2022

Lecture Notes in Applied and Computational Mechanics

View full text Add to dashboard Cite

New insights into NO adsorption on alkali metal and transition metal doped graphene nanoribbon surface: A DFT approach

Cited by 47 publications

References 34 publications

Exploring the Sensing Potential of g-C₃N₄ versus Li/g-C₃N₄ Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study

Exploring the Sensing Potential of g-C₃N₄ versus Li/g-C₃N₄ Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study

Graphene-based resistant sensor decorated with Mn, Co, Cu for nitric oxide detection: Langmuir adsorption & DFT method

Atomistic Simulations to Study Thermal Effects and Strain Rate on Mechanical and Fracture Properties of Graphene like BC3

Contact Info

Product

Resources

About

New insights into NO adsorption on alkali metal and transition metal doped graphene nanoribbon surface: A DFT approach

Cited by 47 publications

References 34 publications

Exploring the Sensing Potential of g-C3N4 versus Li/g-C3N4 Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study

Exploring the Sensing Potential of g-C3N4 versus Li/g-C3N4 Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study

Graphene-based resistant sensor decorated with Mn, Co, Cu for nitric oxide detection: Langmuir adsorption & DFT method

Atomistic Simulations to Study Thermal Effects and Strain Rate on Mechanical and Fracture Properties of Graphene like BC3

Contact Info

Product

Resources

About

Exploring the Sensing Potential of g-C₃N₄ versus Li/g-C₃N₄ Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study

Exploring the Sensing Potential of g-C₃N₄ versus Li/g-C₃N₄ Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study